LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
#ci-reax potential for CH systems with tabulated ZBL correction
atom_style      charge
units           real

read_data       CH4.dat
Reading data file ...
  orthogonal box = (0 0 0) to (20 20 20)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  315 atoms
  reading velocities ...
  315 velocities
  read_data CPU = 0.003 seconds

pair_style      hybrid/overlay reaxff control checkqeq no table linear 11000
pair_coeff      * * reaxff ffield.ci-reax.CH C H
Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20
pair_coeff      1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF
WARNING: 2 of 10000 force values in table CC_cireaxFF are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)
pair_coeff      1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF
WARNING: 2 of 11000 force values in table CH_cireaxFF are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)
pair_coeff      2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF
WARNING: 2 of 6000 force values in table HH_cireaxFF are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.25
fix             1 all nve
fix             2 all temp/berendsen 500.0 500.0 100.0

#dump           1 all atom 30 dump.ci-reax.lammpstrj

run             3000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

WARNING: Total cutoff < 2*bond cutoff. May need to use an increased neighbor list skin. (src/REAXFF/pair_reaxff.cpp:365)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.5
  ghost atom cutoff = 9.5
  binsize = 4.75, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) pair table, perpetual
      attributes: half, newton on, cut 3.1
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   508.42043     -28736.654      0             -28260.785      1678.3276    
      3000   480.41333     -28707.835      0             -28258.181     -3150.0762    
Loop time of 13.2263 on 1 procs for 3000 steps with 315 atoms

Performance: 4.899 ns/day, 4.899 hours/ns, 226.821 timesteps/s, 71.449 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.046     | 13.046     | 13.046     |   0.0 | 98.64
Neigh   | 0.12783    | 0.12783    | 0.12783    |   0.0 |  0.97
Comm    | 0.025611   | 0.025611   | 0.025611   |   0.0 |  0.19
Output  | 2.2361e-05 | 2.2361e-05 | 2.2361e-05 |   0.0 |  0.00
Modify  | 0.017722   | 0.017722   | 0.017722   |   0.0 |  0.13
Other   |            | 0.008824   |            |       |  0.07

Nlocal:            315 ave         315 max         315 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2056 ave        2056 max        2056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          32754 ave       32754 max       32754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 32754
Ave neighs/atom = 103.98095
Neighbor list builds = 37
Dangerous builds = 0
Total wall time: 0:00:13
